Assessing the structure and first hyperpolarizability of Li@B10H14 in solution: a sequential QM/MM study using the ASEC

Assessing the structure and first hyperpolarizability of Li@B10H14 in solution: a sequential QM/MM study using the ASEC–FEG method

Published:2020 Issue:30 Volume:22 Page:17314-17324
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Brandão Idney¹²³⁴^ORCID,Fonseca Tertius L.¹²³⁴^ORCID,Georg Herbert C.¹²³⁴^ORCID,Castro Marcos A.¹²³⁴^ORCID,Pontes Renato B.¹²³⁴^ORCID

Affiliation:

1. Instituto de Física

2. Universidade Federal de Goiás

3. Goiânia-GO

4. Brazil

Abstract

The structure and first hyperpolarizability of the lithium decahydroborate (Li@B₁₀H₁₄) complex in chloroform and water in normal thermodynamic conditions have been investigated using sequential QM/MM calculations by means of the ASEC-FEG method.

Funder

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Fundação de Amparo à Pesquisa do Estado de Goiás

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP01268H

Reference51 articles.

1. Theoretical Investigation of the Large Nonlinear Optical Properties of (HCN)n Clusters with Li Atom